AMBER Archive (2004)

Subject: AMBER: sander.QMMM on Mac

From: justin litchfield (litch_at_stanford.edu)
Date: Fri Nov 26 2004 - 17:17:35 CST

hey there, i saw on the Mac OSX list that sander wasn't working one
day, but then you got it to work by changing the divcon.h file or
whatever. i did that, and the tests pass and all, but when i try to
run a simulation, this is the error:

Ò¡RROR IN OPNFIL -- CANNOT OPEN UNIT 8 FILE _è¦|||#x8_at_H

  ERROR IN OPNFIL -- CANNOT OPEN UNIT 77 FILE ¦¿ÿð!ÿ 

1525-001 The READ statement on the file fort.53 cannot be completed
because the end of the file was reached. The program will stop.

the last few lines of the output file are:

  NB-update: NPAIRS = 191412 HBPAIR = 69828

    NSTEP ENERGY RMS GMAX NAME
NUMBER
       1 -2.9145E+03 1.1233E+01 4.5444E+01 O 1136

  BOND = 0.0191 ANGLE = 0.0000 DIHED =
0.0000
  VDWAALS = 385.7211 EEL = -3300.2152 HBOND =
0.0000
  1-4 VDW = 0.0000 1-4 EEL = 0.0000 RESTRAINT =
0.0000
  ESCF = 0.0000

so it doesn't look from the output that it crashed out but...

here's the input command, and i've attached the input file:
sander.QMMM -O -i min_qmmm.in -o min_qmmm.out -p ltxcap.prmtop -c
ltxcap.inpcrd -r ltxcap_min_qmmm.crd &



thanks,

justin

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